976329
  -OEChem-04182419023D

 28 30  0     0  0  0  0  0  0999 V2000
    4.2840   -0.3070    0.7043 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    3.5362   -0.0670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.1876    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.9241   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.8058   -0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -0.3514   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    1.4418   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.0891    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    1.8688   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    0.8200   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -0.8328    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.3820   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.4509    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -1.6125   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823   -1.6475    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -2.5161   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688   -2.6757    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.9353    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    4.4130   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    0.5595    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -1.8730   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -1.7479    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -3.5386   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -3.7524    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   -2.3889    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    4.1627    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    4.1412   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    5.4906   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
976329

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
77
21
46
119
19
97
51
9
53
27
20
95
62
6
84
104
3
59
76
4
115
80
37
31
91
110
89
41
107
10
70
32
44
26
81
40
49
105
12
48
28
73
118
30
96
54
38
114
61
7
45
8
82
90
14
78
2
69
117
94
18
108
39
55
11
100
29
52
106
65
24
83
99
16
56
5
79
86
74
102
60
17
109
34
88
58
120
101
50
47
112
57
85
98
35
67
66
103
33
42
87
43
25
72
13
113
64
93
111
22
68
15
116
121
75
23
92
63
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.66
11 0.14
12 -0.05
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.01
18 -0.11
19 0.23
2 -0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.28
4 -0.57
5 0.56
6 -0.71
7 -0.57
8 0.52
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
3 6 7 8 cation
5 1 12 14 16 18 rings
5 3 11 13 15 17 rings
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000EE5C900000001

> <PUBCHEM_MMFF94_ENERGY>
23.7153

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18052234230410284994
10411042 1 18410575093295685743
10616163 171 18267586793407156502
11056379 131 18267315227082989110
11265709 11 18409735066369399160
116883 192 18410858720092872052
12107183 9 18341345426960176491
12363563 72 18408612469361498698
12553582 1 18338536199508311462
12788726 201 18334013852612224202
13004483 165 18411692180024329243
13052359 8 17976819792121474093
13140716 1 18341614780584564137
138480 1 15023866644472975925
13955234 65 17763751288331620033
14178342 30 18119798132893233594
14790565 3 17474671650574106513
14866123 147 17978510832615175027
15042514 8 18266182738517290921
15352361 1 18410573993821098162
15422964 175 18411411834703028340
15442244 35 18340211877289246225
15885798 251 18410295804689047699
17539 30 18266731399024847909
19141452 34 18342179930046342723
19427546 20 18263373495114503612
19591789 44 17257940295209847145
20281475 54 18411143540764573706
20645477 70 18263358256074749119
20671657 53 18339646741081270699
20871998 22 18411135869968956784
21250096 35 18410855490330485679
21452121 199 18335695083327248064
21478907 32 18410010996970800017
21665056 4 17689715264252289684
221490 88 18118409681166373739
2255824 54 17834398199886779901
22849339 104 17764893306892223622
23184049 29 18338518539003522100
23526113 38 18042404814735758673
23557571 272 18128538159338402484
23558518 356 18261681363688364920
23559900 14 18339073916623742977
3004659 81 18113617897965768478
3091708 16 9136369331254225233
314173 41 18337963401279438911
335352 9 18410293580423372917
3421961 26 18267866258000939009
5104073 3 18127681644418503658
54173680 148 18266741290002305284
58779409 54 18192420888392073429
6442390 28 9511461143269475521
6443956 14 18335983163773567493
7164475 11 18335988584154579756
7364860 26 17978229683992850413
77188 2 18410293652863537765
79837 15 17765158263203583209
81228 2 18261118417628971432
9709674 26 17983291530763613206

> <PUBCHEM_SHAPE_MULTIPOLES>
372.03
8.74
4.49
0.67
1.47
4.86
0.01
-9.02
0.84
-2.55
-0.22
0.26
-0.06
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.073

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$